(1R,2S,6R,7R)-4-[[5-bromo-3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C23H17BrN4O7 — CID 126408508

About (1R,2S,6R,7R)-4-[[5-bromo-3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6R,7R)-4-[[5-bromo-3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 126408508) has the molecular formula C23H17BrN4O7 and a molecular weight of 541.31 g/mol. Its IUPAC name is (1R,2S,6R,7R)-4-[[5-bromo-3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

• Compound Name: (1R,2S,6R,7R)-4-[[5-bromo-3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• PubChem CID: 126408508
• Molecular Formula: C23H17BrN4O7
• Molecular Weight: 541.31 g/mol
• Exact Mass: 540.03
• IUPAC Name: (1R,2S,6R,7R)-4-[[5-bromo-3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• SMILES: O=C1[C@@H]2[C@H](C(=O)N1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1cccc([N+](=O)[O-])c1)[C@H]1C=C[C@H]2C1
• InChI: InChI=1S/C23H17BrN4O7/c24-16-8-15(10-25-26-22(29)19-13-4-5-14(7-13)20(19)23(26)30)21(18(9-16)28(33)34)35-11-12-2-1-3-17(6-12)27(31)32/h1-6,8-10,13-14,19-20H,7,11H2/t13-,14-,19-,20+/m0/s1
• InChIKey: BMVMKZQOQCUKMH-WZBLMQSHSA-N
• XLogP: 3.99
• TPSA: 145.25 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.31
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R)-4-[[5-bromo-3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The IUPAC name of (1R,2S,6R,7R)-4-[[5-bromo-3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 126408508) is (1R,2S,6R,7R)-4-[[5-bromo-3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

What is the SMILES notation for (1R,2S,6R,7R)-4-[[5-bromo-3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The canonical SMILES for (1R,2S,6R,7R)-4-[[5-bromo-3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1cccc([N+](=O)[O-])c1)[C@H]1C=C[C@H]2C1.

What is the InChIKey of (1R,2S,6R,7R)-4-[[5-bromo-3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The InChIKey is BMVMKZQOQCUKMH-WZBLMQSHSA-N. The full InChI is InChI=1S/C23H17BrN4O7/c24-16-8-15(10-25-26-22(29)19-13-4-5-14(7-13)20(19)23(26)30)21(18(9-16)28(33)34)35-11-12-2-1-3-17(6-12)27(31)32/h1-6,8-10,13-14,19-20H,7,11H2/t13-,14-,19-,20+/m0/s1.

What are the key properties of (1R,2S,6R,7R)-4-[[5-bromo-3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

(1R,2S,6R,7R)-4-[[5-bromo-3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 541.31 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,6R,7R)-4-[[5-bromo-3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 126408508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).